GENERAL INFO

Title: 000279652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -682.163755695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1895 -3.3952 0.9063 4.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4436 -88.6116 -106.6049 3.0962 -4.5038 -5.1717

JOB |

Energies

Energy Value Units
SCF Done: -682.163643539 Eh
Zero-point correction 0.214091 Eh
Thermal correction to Energy 0.227965 Eh
Thermal correction to Enthalpy 0.228909 Eh
Thermal correction to Gibbs Free Energy 0.171635 Eh
Sum of electronic and zero-point Energies -681.949553 Eh
Sum of electronic and thermal Energies -681.935679 Eh
Sum of electronic and thermal Enthalpies -681.934735 Eh
Sum of electronic and thermal Free Energies -681.992008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2060 -4.2015 -0.0413 4.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0527 -89.4648 -104.8404 -8.4764 -7.8754 2.0571

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